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• W2023854925 endingPage "4288" @default.
• W2023854925 startingPage "4281" @default.
• W2023854925 abstract "Why bigger is better: A “steric wall” created by the N-(2,6-diisopropylphenyl) substituent on the bulky NHC ligand IPr (1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene) guides the reactants to and from the Pd center through weak, fleeting (IPr)H–Pd interactions that help the oxidative addition intermediate escape “the anti-trap”. The alternative “side” approach leads to transmetalation (the rate-limiting step) for which a novel Pd–Zn interaction was identified. A novel mechanism is proposed for the Pd–1,3-(2,6-diisopropylphenyl)imidazolyl-2-ylidene (1) catalyzed Negishi reaction. DFT computations supported by atoms-in-molecules (AIM) analyses of non-truncated models show that a “steric wall” created by the N-substituent on the ligand guides reactants to and from the Pd center. Notably, transmetalation and not oxidative addition is found to be rate-limiting. Additionally, a key Pd–Zn interaction (≈2.4 Å, ρb≈0.0600 au) is identified in the mechanism. This interaction persists beyond reductive elimination and, in combination with the ligand, facilitates reductive elimination by creating a highly sterically crowded environment in the coordination sphere of the Pd center." @default.
• W2023854925 created "2016-06-24" @default.
• W2023854925 creator A5017316054 @default.
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• W2023854925 date "2009-04-20" @default.
• W2023854925 modified "2023-10-18" @default.
• W2023854925 title "Density Functional Theory Investigation of the Alkyl-Alkyl Negishi Cross-Coupling Reaction Catalyzed by N-Heterocyclic Carbene (NHC)-Pd Complexes" @default.
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• W2023854925 doi "https://doi.org/10.1002/chem.200900042" @default.
• W2023854925 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19288489" @default.

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